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Entry
CA00106                                                            

Classification
Carotenoid Name
Lycopanerols A
IUPAC name Complex derivative of psi,psi-caroten
Formula
C92H180O5
Molecular Weight 
1366.36 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
0
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C92H180O5/c1-21-22-23-24-25-26-27-28-29-30-31-73-94-92(71-43-64-85(17)60-39-56-81(13)52-35-48-77(8)9)72-44-65-88(96-92)91(20,70-42-63-84(16)59-38-55-80(12)51-34-47-76(6)7)97-90(19,69-41-62-83(15)58-37-54-79(11)50-33-46-75(4)5)87-67-66-86(95-87)89(18,93)68-40-61-82(14)57-36-53-78(10)49-32-45-74(2)3/h28-29,74-88,93H,21-27,30-73H2,1-20H3/t78-,79-,80-,81-,82-,83-,84-,85-,86?,87?,88+,89?,90?,91?,92+/m1/s1
InChIKey
FIEOECKPQWMTRL-BMNGNEPZSA-N
Canonical SMILES
CCCCCCCC/C=C/CCCO[C@]1(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)CCC[C@H](O1)C(OC(C1CCC(O1)C(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)(O)C)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C
XLogP
41.963
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
5
LipinskiFailures
2
Complexity of molecule
0.051
Number of heavy atoms
97
TPSA
(Topological Polar Surface Area) 
57.150 Å2
Source organisms
Botryococcus braunii L race (Ref.58) - Green alga: Trebouxiophyceae
References
  • Ref.58 : P. Metzger, and A. Aumelas, Tetrahydron Letters, Vol. 38, No. 17, pp. 2977-2980, 1997, "Lycopanerols A, di-Tetraterpenoid tetraether derivatives from the Green Microalga Botryococcus braunii, L strain".
  • CAS
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